ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H30ClN3O5S — CID 126039881

IUPACethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c2=O)=N1
InChIInChI=1S/C34H30ClN3O5S/c1-4-6-27-30(33(40)42-5-2)31(26-18-24(35)13-16-28(26)41-3)38-32(39)29(44-34(38)37-27)17-21-11-14-25(15-12-21)43-20-23-9-7-22(19-36)8-10-23/h7-18,31H,4-6,20H2,1-3H3/b29-17+/t31-/m0/s1
InChIKeyFGIDYIHDJLXHPB-IVQFASICSA-N
MW628.15 g/mol
LogP5.69
Rot. Bonds10

About ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039881) has the molecular formula C34H30ClN3O5S and a molecular weight of 628.15 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126039881
Molecular FormulaC34H30ClN3O5S
Molecular Weight628.15 g/mol
Exact Mass627.16
IUPAC Nameethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c2=O)=N1
InChIInChI=1S/C34H30ClN3O5S/c1-4-6-27-30(33(40)42-5-2)31(26-18-24(35)13-16-28(26)41-3)38-32(39)29(44-34(38)37-27)17-21-11-14-25(15-12-21)43-20-23-9-7-22(19-36)8-10-23/h7-18,31H,4-6,20H2,1-3H3/b29-17+/t31-/m0/s1
InChIKeyFGIDYIHDJLXHPB-IVQFASICSA-N
XLogP5.69
TPSA102.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.15
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037412
ethyl (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056706
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045545
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126051178
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126050539
ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049616
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053309
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040337
ethyl (2Z,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126151378
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043637
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046735
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[3-(cyanomethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044808

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039881) is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(OCc4ccc(C#N)cc4)cc3)c2=O)=N1.
What is the InChIKey of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FGIDYIHDJLXHPB-IVQFASICSA-N. The full InChI is InChI=1S/C34H30ClN3O5S/c1-4-6-27-30(33(40)42-5-2)31(26-18-24(35)13-16-28(26)41-3)38-32(39)29(44-34(38)37-27)17-21-11-14-25(15-12-21)43-20-23-9-7-22(19-36)8-10-23/h7-18,31H,4-6,20H2,1-3H3/b29-17+/t31-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 628.15 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).